# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69c846fb-4581-4a33-a226-8ca123a04a89/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Na3GaS3 / P2_1/c (14) / materials id 18165](https://mdr.nims.go.jp/datasets/a639afdd-67b4-4df2-b7d4-bd179e0bc6f4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Na S Ga   1.0     7.1245483700000003    0.0000000000000000    0.0216831800000000     0.0000000000000000    6.8859626599999997    0.0000000000000000    -6.9848224900000000    0.0000000000000000   12.6040842099999999 Na S Ga  12  12   4Direct   0.9347201800000000  0.4646500300000000  0.2100736300000000   0.0652798200000000  0.9646500300000000  0.2899263700000000   0.0652798200000000  0.5353499700000000  0.7899263700000000   0.9347201800000000  0.0353499700000000  0.7100736300000000   0.7287525300000000  0.5035264900000000  0.3896664500000000   0.2712474700000000  0.0035264900000000  0.1103335500000000   0.2712474700000000  0.4964735100000000  0.6103335500000000   0.7287525300000000  0.9964735100000000  0.8896664500000000   0.3102572900000000  0.5032814900000000  0.1016323400000000   0.6897427100000000  0.0032814900000000  0.3983676600000000   0.6897427100000000  0.4967185100000000  0.8983676600000000   0.3102572900000000  0.9967185100000000  0.6016323400000000   0.0495921500000000  0.2572163100000000  0.9274216700000000   0.0495921500000000  0.2427836900000000  0.4274216700000000   0.9504078500000001  0.7572163100000000  0.5725783300000000   0.9504078500000001  0.7427836900000000  0.0725783300000000   0.3518502300000000  0.6965799100000001  0.4297300500000000   0.6481497700000001  0.1965799100000000  0.0702699500000000   0.6481497700000001  0.3034200900000000  0.5702699500000000   0.3518502300000000  0.8034200900000000  0.9297300500000000   0.3438062000000000  0.2580555500000000  0.2724208500000000   0.6561938000000000  0.7580555500000000  0.2275791500000000   0.6561938000000000  0.7419444500000000  0.7275791500000000   0.3438062000000000  0.2419444500000000  0.7724208500000000   0.6676297800000000  0.6422941700000000  0.5826193900000001   0.3323702200000000  0.3577058300000000  0.4173806100000000   0.6676297800000000  0.8577058300000000  0.0826193900000000   0.3323702200000000  0.1422941700000000  0.9173806100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000